#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:57:12 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713934
loop_
_publ_author_name
'van Ijzendoorn, Bono'
'Whittingham, Jessica'
'Whitehead, George F. S.'
'Kaltsoyannis, Nikolas'
'Mehta, Meera'
_publ_section_title
;
 A Robust Zintl Cluster for the Catalytic Reduction of Pyridines, Imines
 and Nitriles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02896H
_journal_year                    2023
_chemical_formula_moiety         'C18 H25 B N2'
_chemical_formula_sum            'C18 H25 B N2'
_chemical_formula_weight         280.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9457(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.52937(8)
_cell_length_b                   12.24923(11)
_cell_length_c                   13.53962(11)
_cell_measurement_reflns_used    13045
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.9600
_cell_measurement_theta_min      4.6230
_cell_volume                     1576.70(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  84.00   1.00    1.00    --   46.08  28.00  72.00   38
  2  ω     88.00 169.00   1.00    1.00    --  108.20  28.00  72.00   81
  3  ω     40.00  65.00   1.00    1.00    --  108.20  28.00  72.00   25
  4  ω     19.00  44.00   1.00    1.00    --   43.52  28.00  72.00   25
  5  ω    -41.00  32.00   1.00    1.00    --   46.08  20.00-180.00   73
  6  ω    -40.00  69.00   1.00    1.00    --   46.08  40.00-150.00  109
  7  ω     85.00 111.00   1.00    1.00    --   46.08  40.00-150.00   26
  8  ω      9.00 134.00   1.00    1.00    --   46.08  20.00 -90.00  125
  9  ω    -42.00 131.00   1.00    1.00    --   46.08  60.00-120.00  173
 10  ω    -40.00 -15.00   1.00    1.00    --   46.08  60.00 150.00   25
 11  ω     22.00  48.00   1.00    1.00    --  108.20  50.00 120.00   26
 12  ω    152.00 179.00   1.00    1.00    --  108.20  40.00-150.00   27
 13  ω     19.00  45.00   1.00    1.00    --  108.20  50.00-180.00   26
 14  ω     20.00  45.00   1.00    1.00    --  108.20  40.00 120.00   25
 15  ω     20.00  45.00   1.00    1.00    --  108.20  30.00 150.00   25
 16  ω     20.00  45.00   1.00    1.00    --  108.20  50.00 150.00   25
 17  ω    130.00 188.00   1.00    1.00    --  108.20  50.00 150.00   58
 18  ω     99.00 125.00   1.00    1.00    --  108.20  40.00-150.00   26
 19  ω     19.00  46.00   1.00    1.00    --  108.20  40.00-150.00   27
 20  ω     68.00 197.00   1.00    1.00    --  108.20  20.00-120.00  129
 21  ω     21.00  55.00   1.00    1.00    --  108.20  41.00 165.86   34
 22  ω     19.00  45.00   1.00    1.00    --  108.20  56.00-159.94   26
 23  ω     20.00  47.00   1.00    1.00    --  108.20  40.00 150.00   27
 24  ω     19.00  91.00   1.00    1.00    --  108.20  42.00-128.35   72
 25  ω    108.00 198.00   1.00    1.00    --  108.20  42.00-128.35   90
 26  ω     75.00 198.00   1.00    1.00    --  108.20  40.00  90.00  123
 27  ω    173.00 198.00   1.00    1.00    --  108.20  50.00 120.00   25
 28  ω     19.00 162.00   1.00    1.00    --  108.20  50.00-120.00  143
 29  ω     20.00  87.00   1.00    1.00    --  108.20  40.00-180.00   67
 30  ω     20.00  45.00   1.00    1.00    --  108.20  50.00-150.00   25
 31  ω     25.00  81.00   1.00    1.00    --  108.20  30.00-150.00   56
 32  ω     19.00  88.00   1.00    1.00    --  108.20  30.00 120.00   69
 33  ω     51.00  76.00   1.00    1.00    --  108.20  20.00 150.00   25
 34  ω     82.00 109.00   1.00    1.00    --  108.20  50.00 120.00   27
 35  ω    111.00 136.00   1.00    1.00    --  108.20  50.00-180.00   25
 36  ω    172.00 198.00   1.00    1.00    --  108.20  28.00  72.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1418207000
_diffrn_orient_matrix_UB_12      -0.0561352000
_diffrn_orient_matrix_UB_13      -0.0282409000
_diffrn_orient_matrix_UB_21      -0.0446264000
_diffrn_orient_matrix_UB_22      0.0176384000
_diffrn_orient_matrix_UB_23      0.1060408000
_diffrn_orient_matrix_UB_31      -0.0646333000
_diffrn_orient_matrix_UB_32      0.1111230000
_diffrn_orient_matrix_UB_33      -0.0309979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.183
_diffrn_reflns_theta_min         4.651
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+0.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             3244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02896h2.cif
_cod_data_source_block           s5965l
_cod_database_code               7713934
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.740
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.63243(9) 0.74439(7) 0.69208(6) 0.02322(19) Uani 1 1 d . . . . .
N2 N 0.73119(8) 0.64034(7) 0.55152(6) 0.02228(19) Uani 1 1 d . . . . .
C11 C 0.77507(11) 0.85862(8) 0.56527(7) 0.0233(2) Uani 1 1 d . . . . .
C10 C 0.77845(11) 0.53971(8) 0.57648(7) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.61862(11) 0.66274(8) 0.76268(7) 0.0242(2) Uani 1 1 d . . . . .
C5 C 0.50972(10) 0.80347(8) 0.66897(8) 0.0253(2) Uani 1 1 d . . . . .
C15 C 0.91099(10) 0.73084(8) 0.68985(7) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.50437(11) 0.64603(9) 0.81313(8) 0.0269(2) Uani 1 1 d . . . . .
C6 C 0.64944(11) 0.65182(9) 0.46710(7) 0.0254(2) Uani 1 1 d . . . . .
C7 C 0.61413(11) 0.56463(9) 0.40519(8) 0.0284(2) Uani 1 1 d . . . . .
C9 C 0.74670(11) 0.44938(9) 0.51820(8) 0.0281(2) Uani 1 1 d . . . . .
C14 C 1.02941(11) 0.71994(9) 0.61801(8) 0.0269(2) Uani 1 1 d . . . . .
C8 C 0.66321(11) 0.46167(9) 0.43067(8) 0.0294(2) Uani 1 1 d . . . . .
C18 C 0.79674(11) 0.95465(8) 0.63900(8) 0.0261(2) Uani 1 1 d . . . . .
C17 C 0.92072(11) 0.94183(9) 0.71691(8) 0.0279(2) Uani 1 1 d . . . . .
C12 C 0.89496(11) 0.84920(8) 0.49453(8) 0.0270(2) Uani 1 1 d . . . . .
C4 C 0.39140(11) 0.79524(9) 0.71650(8) 0.0288(2) Uani 1 1 d . . . . .
C13 C 1.03818(11) 0.81357(9) 0.54302(8) 0.0287(2) Uani 1 1 d . . . . .
C16 C 0.93254(11) 0.82732(9) 0.76294(8) 0.0279(2) Uani 1 1 d . . . . .
C3 C 0.37676(11) 0.71845(10) 0.80191(9) 0.0319(2) Uani 1 1 d . . . . .
B1 B 0.76035(12) 0.74692(9) 0.62805(8) 0.0219(2) Uani 1 1 d . . . . .
H11 H 0.6882(13) 0.8782(10) 0.5225(9) 0.025(3) Uiso 1 1 d . . . . .
H18A H 0.7077(14) 0.9652(10) 0.6751(9) 0.029(3) Uiso 1 1 d . . . . .
H10 H 0.8364(13) 0.5331(9) 0.6372(9) 0.023(3) Uiso 1 1 d . . . . .
H13A H 1.0872(13) 0.8778(11) 0.5761(9) 0.030(3) Uiso 1 1 d . . . . .
H12A H 0.9049(14) 0.9215(11) 0.4604(10) 0.033(3) Uiso 1 1 d . . . . .
H15 H 0.9162(12) 0.6629(10) 0.7322(8) 0.021(3) Uiso 1 1 d . . . . .
H6 H 0.6170(13) 0.7254(11) 0.4521(9) 0.026(3) Uiso 1 1 d . . . . .
H14A H 1.0144(13) 0.6480(10) 0.5813(9) 0.026(3) Uiso 1 1 d . . . . .
H14B H 1.1212(14) 0.7114(11) 0.6564(9) 0.031(3) Uiso 1 1 d . . . . .
H16A H 1.0235(14) 0.8205(11) 0.8001(9) 0.031(3) Uiso 1 1 d . . . . .
H18B H 0.8085(13) 1.0249(11) 0.6017(10) 0.032(3) Uiso 1 1 d . . . . .
H5 H 0.5122(13) 0.8567(10) 0.6138(10) 0.031(3) Uiso 1 1 d . . . . .
H12B H 0.8636(13) 0.7949(10) 0.4414(9) 0.027(3) Uiso 1 1 d . . . . .
H16B H 0.8595(13) 0.8195(10) 0.8142(9) 0.029(3) Uiso 1 1 d . . . . .
H4 H 0.3135(15) 0.8434(11) 0.6941(10) 0.037(3) Uiso 1 1 d . . . . .
H17A H 1.0114(14) 0.9607(10) 0.6885(9) 0.030(3) Uiso 1 1 d . . . . .
H3A H 0.2892(16) 0.6736(12) 0.7893(11) 0.044(4) Uiso 1 1 d . . . . .
H1 H 0.7008(14) 0.6142(11) 0.7735(9) 0.030(3) Uiso 1 1 d . . . . .
H17B H 0.9099(14) 0.9968(11) 0.7710(10) 0.033(3) Uiso 1 1 d . . . . .
H8 H 0.6402(14) 0.4004(12) 0.3889(10) 0.034(3) Uiso 1 1 d . . . . .
H2 H 0.5066(13) 0.5837(11) 0.8607(10) 0.032(3) Uiso 1 1 d . . . . .
H9 H 0.7840(13) 0.3796(11) 0.5405(9) 0.030(3) Uiso 1 1 d . . . . .
H7 H 0.5580(14) 0.5779(11) 0.3463(10) 0.032(3) Uiso 1 1 d . . . . .
H13B H 1.0999(14) 0.7908(11) 0.4906(10) 0.033(3) Uiso 1 1 d . . . . .
H3B H 0.3660(15) 0.7612(12) 0.8650(11) 0.046(4) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 B1 120.94(8) . . ?
C5 N1 C1 114.14(8) . . ?
C5 N1 B1 123.14(8) . . ?
C10 N2 B1 121.24(8) . . ?
C6 N2 C10 118.20(9) . . ?
C6 N2 B1 120.32(8) . . ?
C18 C11 B1 108.40(8) . . ?
C18 C11 H11 104.9(7) . . ?
C12 C11 C18 112.66(8) . . ?
C12 C11 B1 110.87(8) . . ?
C12 C11 H11 106.0(7) . . ?
B1 C11 H11 113.9(7) . . ?
N2 C10 C9 122.25(9) . . ?
N2 C10 H10 117.0(7) . . ?
C9 C10 H10 120.8(7) . . ?
N1 C1 H1 115.0(7) . . ?
C2 C1 N1 125.21(9) . . ?
C2 C1 H1 119.8(7) . . ?
N1 C5 H5 116.6(8) . . ?
C4 C5 N1 125.06(10) . . ?
C4 C5 H5 118.3(7) . . ?
C14 C15 C16 113.47(8) . . ?
C14 C15 B1 110.14(8) . . ?
C14 C15 H15 106.1(7) . . ?
C16 C15 B1 108.12(8) . . ?
C16 C15 H15 105.5(7) . . ?
B1 C15 H15 113.6(7) . . ?
C1 C2 C3 122.54(10) . . ?
C1 C2 H2 117.6(8) . . ?
C3 C2 H2 119.8(8) . . ?
N2 C6 C7 122.41(10) . . ?
N2 C6 H6 115.6(7) . . ?
C7 C6 H6 122.0(7) . . ?
C6 C7 H7 118.6(8) . . ?
C8 C7 C6 119.29(10) . . ?
C8 C7 H7 122.1(8) . . ?
C10 C9 C8 119.39(10) . . ?
C10 C9 H9 118.0(8) . . ?
C8 C9 H9 122.6(8) . . ?
C15 C14 H14A 107.4(7) . . ?
C15 C14 H14B 109.6(7) . . ?
C13 C14 C15 115.23(8) . . ?
C13 C14 H14A 109.6(7) . . ?
C13 C14 H14B 109.8(8) . . ?
H14A C14 H14B 104.8(10) . . ?
C7 C8 C9 118.45(10) . . ?
C7 C8 H8 120.6(8) . . ?
C9 C8 H8 120.9(8) . . ?
C11 C18 H18A 109.2(7) . . ?
C11 C18 H18B 109.9(7) . . ?
C17 C18 C11 115.30(8) . . ?
C17 C18 H18A 108.1(7) . . ?
C17 C18 H18B 108.9(7) . . ?
H18A C18 H18B 104.9(10) . . ?
C18 C17 H17A 110.9(7) . . ?
C18 C17 H17B 108.6(8) . . ?
C16 C17 C18 113.78(8) . . ?
C16 C17 H17A 109.1(7) . . ?
C16 C17 H17B 108.9(8) . . ?
H17A C17 H17B 105.1(10) . . ?
C11 C12 H12A 108.4(8) . . ?
C11 C12 H12B 107.2(7) . . ?
C13 C12 C11 115.43(8) . . ?
C13 C12 H12A 109.7(8) . . ?
C13 C12 H12B 109.1(7) . . ?
H12A C12 H12B 106.5(10) . . ?
C5 C4 C3 122.80(10) . . ?
C5 C4 H4 116.8(8) . . ?
C3 C4 H4 120.4(8) . . ?
C14 C13 H13A 109.6(7) . . ?
C14 C13 H13B 109.0(8) . . ?
C12 C13 C14 114.01(8) . . ?
C12 C13 H13A 109.9(7) . . ?
C12 C13 H13B 109.0(8) . . ?
H13A C13 H13B 105.0(10) . . ?
C15 C16 H16A 109.8(8) . . ?
C15 C16 H16B 107.3(7) . . ?
C17 C16 C15 115.82(8) . . ?
C17 C16 H16A 109.0(8) . . ?
C17 C16 H16B 109.1(7) . . ?
H16A C16 H16B 105.4(10) . . ?
C2 C3 C4 109.22(9) . . ?
C2 C3 H3A 110.5(9) . . ?
C2 C3 H3B 110.3(8) . . ?
C4 C3 H3A 109.3(8) . . ?
C4 C3 H3B 110.2(9) . . ?
H3A C3 H3B 107.2(12) . . ?
N1 B1 N2 103.15(7) . . ?
N1 B1 C11 114.29(8) . . ?
N1 B1 C15 114.37(8) . . ?
C11 B1 N2 110.45(7) . . ?
C11 B1 C15 105.50(8) . . ?
C15 B1 N2 109.08(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3960(13) . ?
N1 C5 1.3923(13) . ?
N1 B1 1.5440(13) . ?
N2 C10 1.3475(13) . ?
N2 C6 1.3456(13) . ?
N2 B1 1.6779(13) . ?
C11 C18 1.5474(13) . ?
C11 C12 1.5448(14) . ?
C11 B1 1.6220(14) . ?
C11 H11 1.006(12) . ?
C10 C9 1.3805(15) . ?
C10 H10 0.961(13) . ?
C1 C2 1.3402(14) . ?
C1 H1 0.986(13) . ?
C5 C4 1.3399(15) . ?
C5 H5 0.993(13) . ?
C15 C14 1.5455(14) . ?
C15 C16 1.5460(14) . ?
C15 B1 1.6231(14) . ?
C15 H15 1.010(12) . ?
C2 C3 1.5044(16) . ?
C2 H2 0.998(13) . ?
C6 C7 1.3847(14) . ?
C6 H6 0.969(13) . ?
C7 C8 1.3806(16) . ?
C7 H7 0.944(14) . ?
C9 C8 1.3894(16) . ?
C9 H9 0.967(14) . ?
C14 C13 1.5377(14) . ?
C14 H14A 1.017(12) . ?
C14 H14B 0.992(13) . ?
C8 H8 0.957(14) . ?
C18 C17 1.5368(15) . ?
C18 H18A 1.016(13) . ?
C18 H18B 1.008(14) . ?
C17 C16 1.5358(15) . ?
C17 H17A 0.997(13) . ?
C17 H17B 1.006(14) . ?
C12 C13 1.5365(15) . ?
C12 H12A 1.006(14) . ?
C12 H12B 1.010(13) . ?
C4 C3 1.5046(16) . ?
C4 H4 0.980(14) . ?
C13 H13A 1.004(13) . ?
C13 H13B 0.993(13) . ?
C16 H16A 0.976(13) . ?
C16 H16B 1.021(13) . ?
C3 H3A 1.004(15) . ?
C3 H3B 1.013(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.64(16) . . . . ?
N1 C5 C4 C3 -0.59(17) . . . . ?
N2 C10 C9 C8 -0.02(16) . . . . ?
N2 C6 C7 C8 0.47(16) . . . . ?
C11 C18 C17 C16 -43.32(12) . . . . ?
C11 C12 C13 C14 42.89(12) . . . . ?
C10 N2 C6 C7 -0.77(14) . . . . ?
C10 N2 B1 N1 -89.04(10) . . . . ?
C10 N2 B1 C11 148.42(9) . . . . ?
C10 N2 B1 C15 32.91(11) . . . . ?
C10 C9 C8 C7 -0.28(15) . . . . ?
C1 N1 C5 C4 7.94(14) . . . . ?
C1 N1 B1 N2 71.07(10) . . . . ?
C1 N1 B1 C11 -168.99(8) . . . . ?
C1 N1 B1 C15 -47.24(12) . . . . ?
C1 C2 C3 C4 9.22(14) . . . . ?
C5 N1 C1 C2 -6.31(14) . . . . ?
C5 N1 B1 N2 -92.85(10) . . . . ?
C5 N1 B1 C11 27.09(13) . . . . ?
C5 N1 B1 C15 148.84(9) . . . . ?
C5 C4 C3 C2 -7.72(15) . . . . ?
C15 C14 C13 C12 -43.97(12) . . . . ?
C6 N2 C10 C9 0.54(14) . . . . ?
C6 N2 B1 N1 85.29(10) . . . . ?
C6 N2 B1 C11 -37.25(11) . . . . ?
C6 N2 B1 C15 -152.77(9) . . . . ?
C6 C7 C8 C9 0.07(15) . . . . ?
C14 C15 C16 C17 67.67(11) . . . . ?
C14 C15 B1 N1 172.81(8) . . . . ?
C14 C15 B1 N2 57.91(10) . . . . ?
C14 C15 B1 C11 -60.74(10) . . . . ?
C18 C11 C12 C13 68.88(11) . . . . ?
C18 C11 B1 N1 62.35(10) . . . . ?
C18 C11 B1 N2 178.11(7) . . . . ?
C18 C11 B1 C15 -64.15(10) . . . . ?
C18 C17 C16 C15 43.36(13) . . . . ?
C12 C11 C18 C17 -67.95(11) . . . . ?
C12 C11 B1 N1 -173.50(8) . . . . ?
C12 C11 B1 N2 -57.74(10) . . . . ?
C12 C11 B1 C15 60.00(10) . . . . ?
C16 C15 C14 C13 -66.70(11) . . . . ?
C16 C15 B1 N1 -62.69(10) . . . . ?
C16 C15 B1 N2 -177.59(7) . . . . ?
C16 C15 B1 C11 63.76(10) . . . . ?
B1 N1 C1 C2 -171.58(9) . . . . ?
B1 N1 C5 C4 172.85(10) . . . . ?
B1 N2 C10 C9 174.98(9) . . . . ?
B1 N2 C6 C7 -175.26(9) . . . . ?
B1 C11 C18 C17 55.12(11) . . . . ?
B1 C11 C12 C13 -52.80(11) . . . . ?
B1 C15 C14 C13 54.65(11) . . . . ?
B1 C15 C16 C17 -54.81(11) . . . . ?
